Heptadecanoic acid

Formula: C₁₇H₃₄O₂
Molecular weight: 270.4507
IUPAC Standard InChI: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
IUPAC Standard InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N
CAS Registry Number: 506-12-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: n-Heptadecanoic acid; n-Heptadecoic acid; n-Heptadecylic acid; Margaric acid; Margarinic acid; Normal-heptadecanoic acid
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Other data available:
- IR Spectrum
- Mass spectrum (electron ionization)
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NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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Condensed phase thermochemistry data

Go To: Top, Phase change data, Gas Chromatography, References, Notes

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-10624.4 ± 1.7	kJ/mol	Ccb	Adriaanse, Dekker, et al., 1965	Reanalyzed by Cox and Pilcher, 1970, Original value = -10623.6 ± 1.7 kJ/mol; Hfusion=58.8 kJ/mol; Corresponding Δ_fHº_liquid = -924.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

C_p,solid (J/mol*K)	Temperature (K)	Reference	Comment
475.74	298.15	Schaake, van Miltenburg, et al., 1982	T = 80 to 350 K.; DH

Phase change data

Go To: Top, Condensed phase thermochemistry data, Gas Chromatography, References, Notes

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
T_fus	332. ± 7.	K	AVG	N/A	Average of 8 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_triple	334.25	K	N/A	Schaake, van Miltenburg, et al., 1982, 2	Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_c	795.08	K	N/A	D'Souza and Teja, 1987	Uncertainty assigned by TRC = 3. K; Ambrose's procedure; TRC
Quantity	Value	Units	Method	Reference	Comment
P_c	13.939	bar	N/A	D'Souza and Teja, 1987	Uncertainty assigned by TRC = 0.85 bar; Ambrose's procedure; TRC

Reduced pressure boiling point

T_boil (K)	Pressure (bar)	Reference	Comment
500.2	0.133	Weast and Grasselli, 1989	BS

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
100.7	464.	A	Stephenson and Malanowski, 1987	Based on data from 449. to 637. K.; AC
112.7 ± 2.0	372.	ME,TE	de Kruif, Schaake, et al., 1982	Based on data from 357. to 382. K.; AC

Enthalpy of sublimation

Δ_subH (kJ/mol)	Temperature (K)	Method	Reference	Comment
151.	280. to 302.	TPTD	Chattopadhyay and Ziemann, 2005	AC
168.	291. to 316.	TPTD	Chattopadhyay, Tobias, et al., 2001	Experimental values based on the TPTD method are often inconsistent with values determined using other experimental methods; AC

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Method	Reference	Comment
46.5	333.5	DSC	Gbabode, Negrier, et al., 2007	See also Gbabode, Negrier, et al., 2008.; AC
51.33	334.3	N/A	Domalski and Hearing, 1996	AC
51.9	333.	N/A	Berchiesi, Bercuiesi, et al., 1976	AC

Entropy of fusion

Δ_fusS (J/mol*K)	Temperature (K)	Reference	Comment
22.59	329.2	Domalski and Hearing, 1996	CAL
153.55	334.3	Domalski and Hearing, 1996	CAL

Enthalpy of phase transition

ΔH_trs (kJ/mol)	Temperature (K)	Initial Phase	Final Phase	Reference	Comment
7.435	329.2	crystaline, II	crystaline, I	Schaake, van Miltenburg, et al., 1982	DH
51.342	334.25	crystaline, I	liquid	Schaake, van Miltenburg, et al., 1982	DH

Entropy of phase transition

ΔS_trs (J/mol*K)	Temperature (K)	Initial Phase	Final Phase	Reference	Comment
22.59	329.2	crystaline, II	crystaline, I	Schaake, van Miltenburg, et al., 1982	DH
153.60	334.25	crystaline, I	liquid	Schaake, van Miltenburg, et al., 1982	DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	2080.	Rout, Rao, et al., 2007	25. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 60. min; T_start: 60. C
Capillary	HP-5	2086.	Javidnia, Miri, et al., 2005	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 260. C
Capillary	DB-1	2038.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	2039.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-1	2038.	Sing, Smadja, et al., 1992	50. m/0.32 mm/1.05 μm, He; Program: 20C(0.5min) => 60C => 4C/min => 250C

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	3027.	Shiratsuchi, Shimoda, et al., 1994	60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; T_start: 50. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	2069.	Yousefzadi, Heidari, et al., 2011	Nitrogen, 60. C @ 1. min, 4. K/min, 250. C @ 10. min; Column length: 30. m; Column diameter: 0.25 mm
Capillary	DB-5	2068.	Senatore, Landolfi, et al., 2006	30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min
Capillary	DB-5	2070.	Senatore, Apostolides Arnold, et al., 2005	30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min
Capillary	DB-5	2071.	Pino, Marbot, et al., 2003	30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min
Capillary	SPB-5	2080.	Pino, Marbot, et al., 2002	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
Capillary	DB-5	2065.	Palmeira, Conserva, et al., 2001	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 270. C
Capillary	HP-1	2047.	Lopes, Koketsu, et al., 1999	25. m/0.32 mm/0.17 μm, H2, 40. C @ 5. min, 3. K/min; T_end: 260. C
Capillary	Cross-Linked Methylsilicone	2044.	Bravo and Hotchkiss, 1993	He, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; T_end: 225. C
Capillary	Ultra-1	2059.	Okumura, 1991	25. m/0.32 mm/0.25 μm, He, 3. K/min; T_start: 80. C; T_end: 260. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-1	2039.	Delort and Jaquier, 2009	60. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min)
Capillary	RTX-5 MS	2077.	Mebazaa, Mahmoudi, et al., 2009	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 2 0C/min -> 100 0C (5 min) 5 0C/min -> 300 0C
Capillary	RTX-5 MS	2022.	Mebazaa, Mahmoudi, et al., 2009	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-5MS	2077.	Alissandrakis, Kibaris, et al., 2005	30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min)

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	TC-WAX FFS	2974.	Miyazawa, Maehara, et al., 2002	He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_start: 60. C; T_end: 240. C
Capillary	DB-Wax	2981.	Hatsuko, Kazuko, et al., 1992	He, 60. C @ 10. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 240. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Innowax	2975.	Noorizadeh, Farmany, et al., 2011	60. m/0.25 mm/0.33 μm; Program: not specified
Capillary	DB-FFAP	2968.	Mebazaa, Mahmoudi, et al., 2009	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 2 0C/min -> 100 0C (5 min) 5 0C/min -> 250 0C
Capillary	DB-Wax	2979.	Hatsuko, Kazuko, et al., 1992	He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	351.5	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	351.7	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-5	337.0	Donnelly, Abdel-Hamid, et al., 1993	30. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, Notes

Adriaanse, Dekker, et al., 1965
Adriaanse, N.; Dekker, H.; Coops, J., Heats of combustion of normal saturated fatty acids and their methyl esters, Rec. Trav. Chim. Pays/Bas, 1965, 84, 393-407. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Schaake, van Miltenburg, et al., 1982
Schaake, R.C.F.; van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of the normal alkanoic acids. I. Molar heat capacities of seven odd-numbered normal alkanoic acids, J. Chem. Thermodynam., 1982, 14, 763-769. [all data]

Schaake, van Miltenburg, et al., 1982, 2
Schaake, R.C.F.; van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of the normal alkanoic acids. I. Molar heat capacities of seven odd-numbered normal alkanoic acids., J. Chem. Thermodyn., 1982, 14, 763. [all data]

D'Souza and Teja, 1987
D'Souza, R.; Teja, A.S., The prediction of the vapor pressures of carboxylic acids, Chem. Eng. Commun., 1987, 61, 13. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

de Kruif, Schaake, et al., 1982
de Kruif, C.G.; Schaake, R.C.F.; van Miltenburg, J.C.; van der Klauw, K.; Blok, J.G., Thermodynamic properties of the normal alkanoic acids III. Enthalpies of vaporization and vapour pressures of 13 normal alkanoic acids, The Journal of Chemical Thermodynamics, 1982, 14, 8, 791-798, https://doi.org/10.1016/0021-9614(82)90176-8 . [all data]

Chattopadhyay and Ziemann, 2005
Chattopadhyay, Sulekha; Ziemann, Paul J., Vapor Pressures of Substituted and Unsubstituted Monocarboxylic and Dicarboxylic Acids Measured Using an Improved Thermal Desorption Particle Beam Mass Spectrometry Method, Aerosol Science and Technology, 2005, 39, 11, 1085-1100, https://doi.org/10.1080/02786820500421547 . [all data]

Chattopadhyay, Tobias, et al., 2001
Chattopadhyay, Sulekha; Tobias, Herbert J.; Ziemann, Paul J., A Method for Measuring Vapor Pressures of Low-Volatility Organic Aerosol Compounds Using a Thermal Desorption Particle Beam Mass Spectrometer, Anal. Chem., 2001, 73, 16, 3797-3803, https://doi.org/10.1021/ac010304j . [all data]

Gbabode, Negrier, et al., 2007
Gbabode, Gabin; Negrier, Philippe; Mondieig, Denise; Moreno Calvo, Evelyn; Calvet, Teresa; Cuevas-Diarte, Miquel Àngel, Structures of the High-Temperature Solid Phases of the Odd-Numbered Fatty Acids from Tridecanoic Acid to Tricosanoic Acid, Chem. Eur. J., 2007, 13, 11, 3150-3159, https://doi.org/10.1002/chem.200600955 . [all data]

Gbabode, Negrier, et al., 2008
Gbabode, Gabin; Negrier, Philippe; Mondieig, Denise; Moreno, Evelyn; Calvet, Teresa; Cuevas-Diarte, Miquel Àngel, Polymorphism and solid-state miscibility in the pentadecanoic acid--heptadecanoic acid binary system, Chemistry and Physics of Lipids, 2008, 154, 1, 68-77, https://doi.org/10.1016/j.chemphyslip.2008.04.008 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Berchiesi, Bercuiesi, et al., 1976
Berchiesi, G.; Bercuiesi, M.A.; Lobbia, G.G.; Leonesi, D., Gazz. Chim. Ital., 1976, 106, 549. [all data]

Rout, Rao, et al., 2007
Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 2007, 22, 5, 352-357, https://doi.org/10.1002/ffj.1804 . [all data]

Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Mehregan, I.; Sadeghpour, H., Volatile constituents of the essential oil of Nepeta ucrainica L. ssp. kopetdaghensis from Iran, Flavour Fragr. J., 2005, 20, 2, 219-221, https://doi.org/10.1002/ffj.1381 . [all data]

Johnson, Urso, et al., 1997
Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27. [all data]

Sing, Smadja, et al., 1992
Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 1992, 40, 4, 642-646, https://doi.org/10.1021/jf00016a024 . [all data]

Shiratsuchi, Shimoda, et al., 1994
Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 1994, 42, 4, 984-988, https://doi.org/10.1021/jf00040a028 . [all data]

Yousefzadi, Heidari, et al., 2011
Yousefzadi, M.; Heidari, M.; Akbarpour, M.; Mirjalili, M.H.; Zainali, A.; Parsa, M., in vitro cytotoxic activity of the essential oil of Dorema ammoniacum D. Don., Middle-East J. Sci. Res., 2011, 7, 4, 511-514. [all data]

Senatore, Landolfi, et al., 2006
Senatore, F.; Landolfi, S.; Celik, S.; Bruno, M., Volatile components of Centaurea calcitrapa L. and Centaurea sphaerocephala L. ssp. sphaerocephala, two Asteraceae growing wild in Sicily, Flavour Fragr. J., 2006, 21, 2, 282-285, https://doi.org/10.1002/ffj.1585 . [all data]

Senatore, Apostolides Arnold, et al., 2005
Senatore, F.; Apostolides Arnold, N.; Bruno, M., Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon, Nat. Prod. Res., 2005, 19, 8, 749-754, https://doi.org/10.1080/14786410412331302136 . [all data]

Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]

Palmeira, Conserva, et al., 2001
Palmeira, S.F., Jr.; Conserva, L.M.; Andrade, E.H.A.; Guilhon, G.M.S.P., Analysis by GC-MS of the hexane extract of the aerial parts of Aristolochia acutifolia Duchtr., Flavour Fragr. J., 2001, 16, 2, 85-88, https://doi.org/10.1002/1099-1026(200103/04)16:2<85::AID-FFJ948>3.0.CO;2-2 . [all data]

Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C., Chemical composition of Pourouma guianensis Aublet essential oils, Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L . [all data]

Bravo and Hotchkiss, 1993
Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 1993, 47, 10, 1741-1748, https://doi.org/10.1002/app.1993.070471004 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Delort and Jaquier, 2009
Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922 . [all data]

Mebazaa, Mahmoudi, et al., 2009
Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 2009, 115, 4, 1326-1336, https://doi.org/10.1016/j.foodchem.2009.01.066 . [all data]

Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 2005, 85, 9, 1444-1452, https://doi.org/10.1002/jsfa.2124 . [all data]

Miyazawa, Maehara, et al., 2002
Miyazawa, M.; Maehara, T.; Kurose, K., Composition of the essential oil from the leaves of Eruca sativa, Flavour Fragr. J., 2002, 17, 3, 187-190, https://doi.org/10.1002/ffj.1079 . [all data]

Hatsuko, Kazuko, et al., 1992
Hatsuko, S.; Kazuko, H.; Masayoshi, K.; Yoshiaki, I., Improvement of quality of likorine extract by heat treatment, J. Food Sci. Technol., 1992, 39, 11, 976-983, https://doi.org/10.3136/nskkk1962.39.976 . [all data]

Noorizadeh, Farmany, et al., 2011
Noorizadeh, H.; Farmany, A.; Noorizadeh, M., Quantitative structure-retention relationships analysis of retention index of essential oils, Quim. Nova, 2011, 34, 2, 242-249, https://doi.org/10.1590/S0100-40422011000200014 . [all data]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [all data]

Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References

Symbols used in this document:

C_p,solid	Constant pressure heat capacity of solid
P_c	Critical pressure
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
ΔH_trs	Enthalpy of phase transition
ΔS_trs	Entropy of phase transition
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fusH	Enthalpy of fusion
Δ_fusS	Entropy of fusion
Δ_subH	Enthalpy of sublimation
Δ_vapH	Enthalpy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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